[2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate

C26H19BrO2 — CID 122392266

IUPAC[2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate
SMILESCC(C)(C#Cc1ccc(C#Cc2ccccc2)cc1)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H19BrO2/c1-26(2,29-25(28)23-14-16-24(27)17-15-23)19-18-22-12-10-21(11-13-22)9-8-20-6-4-3-5-7-20/h3-7,10-17H,1-2H3
InChIKeyKLRHTHINKUPMCF-UHFFFAOYSA-N
MW443.34 g/mol
LogP5.84
Rot. Bonds2

About [2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate

[2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate (PubChem CID 122392266) has the molecular formula C26H19BrO2 and a molecular weight of 443.34 g/mol. Its IUPAC name is [2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate
PubChem CID122392266
Molecular FormulaC26H19BrO2
Molecular Weight443.34 g/mol
Exact Mass442.06
IUPAC Name[2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate
SMILESCC(C)(C#Cc1ccc(C#Cc2ccccc2)cc1)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H19BrO2/c1-26(2,29-25(28)23-14-16-24(27)17-15-23)19-18-22-12-10-21(11-13-22)9-8-20-6-4-3-5-7-20/h3-7,10-17H,1-2H3
InChIKeyKLRHTHINKUPMCF-UHFFFAOYSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.34
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium
CID 169051330
methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate
CID 141398658
[1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate
CID 56963790
4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one
CID 164681125
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid
CID 170686155
(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
CID 20724320
tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate
CID 18647963
1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone
CID 11184641
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
tert-butyl 2-(2-phenylethynyl)benzoate
CID 11334935
4-(2-phenylethynyl)benzoyl chloride
CID 11413793

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate?
The IUPAC name of [2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate (CID 122392266) is [2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate.
What is the SMILES notation for [2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate?
The canonical SMILES for [2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate is CC(C)(C#Cc1ccc(C#Cc2ccccc2)cc1)OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate?
The InChIKey is KLRHTHINKUPMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrO2/c1-26(2,29-25(28)23-14-16-24(27)17-15-23)19-18-22-12-10-21(11-13-22)9-8-20-6-4-3-5-7-20/h3-7,10-17H,1-2H3.
What are the key properties of [2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate?
[2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate has a molecular weight of 443.34 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate is sourced from PubChem (CID 122392266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).